Download Full-Potential Electronic Structure Method: Energy and Force by John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, PDF

By John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev

This e-book covers the idea of digital constitution of fabrics, with precise emphasis at the utilization of linear muffin-tin orbitals. Methodological elements are given intimately as are examples of the strategy whilst utilized to varied fabrics. diverse alternate and correlation functionals are defined and the way they're applied in the foundation of linear muffin-tin orbitals. Functionals coated are the neighborhood spin density approximation, generalised gradient approximation, self-interaction correction and dynamical suggest box theory.

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Extra info for Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory

Example text

In order to successfully use RSPt one does not need to follow in detail all the aspects of this implementation, although it is of course desired. 1 Notation Descriptions of electronic structure methods unavoidably carry a high overhead in functional symbols and indices, and what follows is no exception. For reference we define here special symbols and functions used extensively; other symbols will be defined as they are used. The particular forms of the functions and parameters (although not necessarily the symbols we use) are in common use in LMTO literature (see, for example, [209]).

15) where the integral is over the unit cell (Uc ). 16) a standard numerical problem, which may be solved by existing software such as LAPACK or BLAS. 5 Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation Abstract In this chapter the linear muffin-tin orbitals (LMTO) are defined, which includes linearization of the radial part of the wave function, the ‘head’ and ‘tails’ of the basis functions, and the so called structure constant. The atomic sphere approximation (ASA) is introduced and a comparison between the Korringa–Kohn– Rostoker (KKR) method and the linear muffin-tin orbital method is made.

The Kohn–Sham equation is solved for k-points at the corners of each triangle. 4 Different Types of k-Space Integration 29 G2 tetraheder 1 G1 k2ε2 k2ε2 k12 k1ε1 k13 k3ε3 k1ε1 k3ε3 Fig. 3. Illustration of the LTM in two dimensions. The BZ is divided into triangles, and the k-states which is occupied up to an energy E are shown as the colored region (top). The tetraheder labeled “tetraheder 1” is shown in the lower right part of the figure. In the lower, left part of the figure an approximate linear interpolation of the occupied area is shown.

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